1-benzyl-1H-indole-2-carboxylic acid

• ChemBase ID: 59980
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1(c(cc2c1cccc2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H13NO2/c18-16(19)15-10-13-8-4-5-9-14(13)17(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)
• InChIKey: DMMXSSBHARRUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-benzylindole-2-carboxylic acid
• Synonyms: 1-Benzyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 17017-71-9
• MDL Number: MFCD08051078
• PubChem SID: 162064743
• PubChem CID: 261407

CALCULATED PROPERTIES

• Acid pKa: 3.381638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.492619
• LogD (pH = 7.4): 0.19025704
• Log P: 3.5977411
• Molar Refractivity: 73.7875 cm^3
• Polarizability: 29.251123 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 4.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%